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ID: ALA5190667
Max Phase: Preclinical
Molecular Formula: C22H19F3N4O3
Molecular Weight: 444.41
Associated Items:
Representations
Canonical SMILES: C[C@@H](OCc1cc(-c2ccc(F)cc2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Standard InChI: InChI=1S/C22H19F3N4O3/c1-14(31-10-18-9-21(28-32-18)15-2-4-16(23)5-3-15)22(30,11-29-13-26-12-27-29)19-7-6-17(24)8-20(19)25/h2-9,12-14,30H,10-11H2,1H3/t14-,22-/m1/s1
Standard InChI Key: ZKUBOYWQDQXXII-JLCFBVMHSA-N
Associated Targets(non-human)
Candida parapsilosis 8521 Activities
Aspergillus fumigatus 16427 Activities
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Candida albicans 78123 Activities
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Nannizzia gypsea 2039 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 444.41 | Molecular Weight (Monoisotopic): 444.1409 | AlogP: 3.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 2.00 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.25 |
References
| 1. Ghobadi E, Saednia S, Emami S.. (2022) Synthetic approaches and structural diversity of triazolylbutanols derived from voriconazole in the antifungal drug development., 231 [PMID:35134679] [10.1016/j.ejmech.2022.114161] |
Source
Source(1):